2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

C18H28N2O4 — CID 19039530

IUPAC2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCOCCCCOc1cc(CN2CCN(C)CC2)ccc1C(=O)O
InChIInChI=1S/C18H28N2O4/c1-19-7-9-20(10-8-19)14-15-5-6-16(18(21)22)17(13-15)24-12-4-3-11-23-2/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,21,22)
InChIKeyNUGGTAHGEUTNAX-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.94
Rot. Bonds9

About 2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 19039530) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID19039530
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCOCCCCOc1cc(CN2CCN(C)CC2)ccc1C(=O)O
InChIInChI=1S/C18H28N2O4/c1-19-7-9-20(10-8-19)14-15-5-6-16(18(21)22)17(13-15)24-12-4-3-11-23-2/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,21,22)
InChIKeyNUGGTAHGEUTNAX-UHFFFAOYSA-N
XLogP1.94
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate
CID 54433321
2-(4-methoxybutoxy)-4-(morpholin-4-ylmethyl)benzamide
CID 140972491
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522
4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
CID 106793597
2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid
CID 106793619
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 106793536
2-butoxy-4-ethylbenzoic acid
CID 174580616
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (CID 19039530) is 2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is COCCCCOc1cc(CN2CCN(C)CC2)ccc1C(=O)O.
What is the InChIKey of 2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is NUGGTAHGEUTNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-19-7-9-20(10-8-19)14-15-5-6-16(18(21)22)17(13-15)24-12-4-3-11-23-2/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 336.43 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 19039530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).